Title :
Computational Chemistry Modeling of the Atmospheric Fate of Toxic Industrial Compounds (TICs)
Author :
Bunte, Steven W. ; Hurley, Margaret M. ; Taylor, DeCarlos E. ; Curran, Daniel ; Runge, Keith ; Burns, Douglas ; Cory, Marshall ; Vasey, Joseph
Author_Institution :
US Army Res. Lab., Aberdeen
Abstract :
This paper describes the application of high performance computing to the prediction of the rate constants of reactions occurring in the troposphere involving toxic industrial compounds. The methods we employ use a combination of quantum chemistry and quantum dynamics to calculate the kinetics of the reactions under investigation. Our accomplishments from the past year are presented and discussed.
Keywords :
atmospheric chemistry; chemistry computing; environmental science computing; quantum chemistry; toxicology; troposphere; atmospheric fate; computational chemistry modeling; high performance computing; kinetics reaction; quantum chemistry; quantum dynamics; toxic industrial compound; troposphere; Atmospheric modeling; Chemistry; Computational modeling; Computer industry; Defense industry; High performance computing; Kinetic theory; Military computing; Quantum computing; Sensor arrays;
Conference_Titel :
DoD High Performance Computing Modernization Program Users Group Conference, 2007
Conference_Location :
Pittsburgh, PA
Print_ISBN :
978-0-7695-3088-5
DOI :
10.1109/HPCMP-UGC.2007.18
